AMBER Archive (2008)

Subject: Re: AMBER: Lennard-Jones parameters

From: David A. Case (case_at_scripps.edu)
Date: Wed Feb 27 2008 - 16:16:34 CST

On Thu, Feb 28, 2008, zhan chen wrote:
>
> I got a problem in finding out the lennard-Jones parameters in parm99.
> In parm94 or parm 99,there is one set of parameters including the
> inernuclear seperation of the ij pair and the potential
> well. I just don't know how can I calculate the A ,C value or sigma
> value for the lennard-jones formulas from these two parameters.

This is an FAQ: http://ambermd.org/Questions/vdw.html

...dac

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